MMsINC Database Search


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MMsINC code: MMs00233797

Type: Ionized
Formula: C₂₁H₁₇F₃NO₄-

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H18F3NO4/c22-21(23,24)15-5-3-4-14(12-15)18(26)13-8-10-25(11-9-13)19(27)16-6-1-2-7-17(16)20(28)29/h1-7,12-13H,8-11H2,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4605 kcal/mol

Physical Properties
Molecular Weight: 404.364 g/mol	logS: -5.11953	SlogP: 3.1155	Reactive groups: 0

Topological Properties
Globularity: 0.131635	Sterimol/B1: 3.14686	Sterimol/B2: 3.55272	Sterimol/B3: 6.11438
Sterimol/B4: 6.52227	Sterimol/L: 16.2328

Surface and Volume Properties
Accessible surface: 612.749	Positive charged surface: 284.753	Negative charged surface: 327.996	Volume: 347.75
Hydrophobic surface: 387.513	Hydrophilic surface: 225.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00233796
ASINEX-ZINC01238053